N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide

C26H32FN5O3 — CID 90643622

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCF)nn3)cc1)CC2
InChIInChI=1S/C26H32FN5O3/c1-34-24-15-21-9-13-31(17-22(21)16-25(24)35-2)12-4-3-11-28-26(33)20-7-5-19(6-8-20)23-18-32(14-10-27)30-29-23/h5-8,15-16,18H,3-4,9-14,17H2,1-2H3,(H,28,33)
InChIKeyHOJFZBWYIGYUAP-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.50
Rot. Bonds11

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide (PubChem CID 90643622) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide
PubChem CID90643622
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCF)nn3)cc1)CC2
InChIInChI=1S/C26H32FN5O3/c1-34-24-15-21-9-13-31(17-22(21)16-25(24)35-2)12-4-3-11-28-26(33)20-7-5-19(6-8-20)23-18-32(14-10-27)30-29-23/h5-8,15-16,18H,3-4,9-14,17H2,1-2H3,(H,28,33)
InChIKeyHOJFZBWYIGYUAP-UHFFFAOYSA-N
XLogP3.50
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide (CID 90643622) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCF)nn3)cc1)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide?
The InChIKey is HOJFZBWYIGYUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-34-24-15-21-9-13-31(17-22(21)16-25(24)35-2)12-4-3-11-28-26(33)20-7-5-19(6-8-20)23-18-32(14-10-27)30-29-23/h5-8,15-16,18H,3-4,9-14,17H2,1-2H3,(H,28,33).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide has a molecular weight of 481.57 g/mol, XLogP of 3.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-(2-fluoroethyl)triazol-4-yl]benzamide is sourced from PubChem (CID 90643622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).